4-(4-fluoro-2-methylbenzenesulfonyl)piperazine-2-carboxylic acid

• ChemBase ID: 778670
• Molecular Formular: C12H15FN2O4S
• Molecular Mass: 302.3219032
• Monoisotopic Mass: 302.07365619
• SMILES: S(=O)(=O)(N1CC(C(=O)O)NCC1)c1c(cc(cc1)F)C
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C12H15FN2O4S/c1-8-6-9(13)2-3-11(8)20(18,19)15-5-4-14-10(7-15)12(16)17/h2-3,6,10,14H,4-5,7H2,1H3,(H,16,17)
• InChIKey: VKENELHTGQHQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluoro-2-methylbenzenesulfonyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(4-fluoro-2-methylbenzenesulfonyl)piperazine-2-carboxylic acid
• Synonyms: 4-[(4-fluoro-2-methylphenyl)sulfonyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9826986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6259663
• LogD (pH = 7.4): -1.9449497
• Log P: -1.6197728
• Molar Refractivity: 69.8522 cm^3
• Polarizability: 27.7289 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -4.99
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2